Molecule card · MolClass #41207
22404925
22404925: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 22404925Mitochondrial Fusion · compound_name
- MolClass ID
- 41207
- InChIKey
- LYQRVDJYQDTLNC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C=3CC(c2ccc(cc2)OC)n4cc(nc4(N=3))c5ccccc5
- Standard InChI
- InChI=1S/C26H23N3O2/c1-30-21-12-8-19(9-13-21)23-16-25(20-10-14-22(31-2)15-11-20)29-17-24(28-26(29)27-23)18-6-4-3-5-7-18/h3-15,17,25H,16H2,1-2H3
- Stored Murcko scaffold
- n1c2N=C(c3ccccc3)CC(c4ccccc4)n2cc1-c5ccccc5
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- 22406568#40376
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 409.481 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.708
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Mitochondrial Fusion
Dataset #19 · 22404925